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working on SRG for GW

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This commit is contained in:
Pierre-Francois Loos 2024-09-11 18:41:27 +02:00
parent 6a7b0337d9
commit 04a42701e2
20 changed files with 160 additions and 279 deletions
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37
src/GW/GG0W0.f90
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@ -40,6 +40,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
logical :: print_W = .true.
logical :: dRPA
double precision :: flow
double precision :: EcRPA
double precision :: EcBSE
double precision :: EcGM
@ -68,7 +69,6 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Initialization
dRPA = .true.
EcRPA = 0d0
! TDA for W
@ -79,6 +79,8 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -113,7 +115,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
!------------------------!
if(doSRG) then
call GGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
call GGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
else
call GGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
end if
@ -142,8 +144,6 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
end if
! call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
! Compute the RPA correlation energy
call phGLR_A(dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
@ -174,35 +174,6 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
! if(doACFDT) then
! write(*,*) '-------------------------------------------------------------'
! write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
! write(*,*) '-------------------------------------------------------------'
! write(*,*)
! if(doXBS) then
! write(*,*) '*** scaled screening version (XBS) ***'
! write(*,*)
! end if
! call GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,EcBSE)
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy (triplet) =',EcBSE(2),' au'
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 total energy =',ENuc + EGHF + EcBSE(1) + EcBSE(2),' au'
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! end if
end if
if(doppBSE) then

5
src/GW/GGW_SRG_self_energy.f90
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@ -1,4 +1,4 @@
subroutine GGW_SRG_self_energy(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
subroutine GGW_SRG_self_energy(flow,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Compute correlation part of the self-energy
@ -7,6 +7,7 @@ subroutine GGW_SRG_self_energy(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Input variables
double precision,intent(in) :: flow
integer,intent(in) :: nOrb
integer,intent(in) :: nC
integer,intent(in) :: nO
@ -35,7 +36,7 @@ subroutine GGW_SRG_self_energy(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! SRG flow parameter !
!--------------------!
s = 500d0
s = flow
!--------------------!
! SRG-GW self-energy !

5
src/GW/GGW_SRG_self_energy_diag.f90
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@ -1,4 +1,4 @@
subroutine GGW_SRG_self_energy_diag(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
subroutine GGW_SRG_self_energy_diag(flow,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Compute correlation part of the self-energy
@ -7,6 +7,7 @@ subroutine GGW_SRG_self_energy_diag(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Input variables
double precision,intent(in) :: flow
integer,intent(in) :: nOrb
integer,intent(in) :: nC
integer,intent(in) :: nO
@ -35,7 +36,7 @@ subroutine GGW_SRG_self_energy_diag(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! SRG flow parameter !
!--------------------!
s = 500d0
s = flow
!--------------------!
! SRG-GW self-energy !

18
src/GW/RG0W0.f90
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@ -46,7 +46,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
logical :: plot_self = .false.
logical :: dRPA_W
integer :: isp_W
double precision :: lambda
double precision :: flow
double precision :: EcRPA
double precision :: EcBSE(nspin)
double precision :: EcGM
@ -73,10 +73,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
write(*,*)'*******************************'
write(*,*)
! Initialization
lambda = 1d0
! Spin manifold and TDA for dynamical screening
isp_W = 1
@ -89,6 +85,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -105,8 +103,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Compute screening !
!-------------------!
call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,lambda,ERI,Bph)
call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -123,7 +121,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
!------------------------!
if(doSRG) then
call RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
call RGW_SRG_self_energy_diag(flow,nBas,nOrb,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
else
call RGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
end if
@ -162,8 +160,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Compute the RPA correlation energy
call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph)
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,lambda,ERI,Bph)
call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)

52
src/GW/RGW_SRG_ReSigC.f90 Normal file
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@ -0,0 +1,52 @@
double precision function RGW_SRG_ReSigC(p,w,s,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: p
double precision,intent(in) :: w
double precision,intent(in) :: s
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,a,m
double precision :: Dpim,Dpam
! Initialize
RGW_SRG_ReSigC = 0d0
! Occupied part of the correlation self-energy
do i=nC+1,nO
do m=1,nS
Dpim = w - e(i) + Om(m)
RGW_SRG_ReSigC = RGW_SRG_ReSigC &
+ 2d0*rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
end do
end do
! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR
do m=1,nS
Dpam = w - e(a) - Om(m)
RGW_SRG_ReSigC = RGW_SRG_ReSigC &
+ 2d0*rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
end do
end do
end function

5
src/GW/RGW_SRG_self_energy.f90
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@ -1,4 +1,4 @@
subroutine RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
subroutine RGW_SRG_self_energy(flow,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Compute correlation part of the self-energy
@ -7,6 +7,7 @@ subroutine RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Input variables
double precision,intent(in) :: flow
integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC
@ -36,7 +37,7 @@ subroutine RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! SRG flow parameter !
!--------------------!
s = 500d0
s = flow
!--------------------!
! SRG-GW self-energy !

5
src/GW/RGW_SRG_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
subroutine RGW_SRG_self_energy_diag(flow,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Compute correlation part of the self-energy
@ -7,6 +7,7 @@ subroutine RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
! Input variables
double precision,intent(in) :: flow
integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC
@ -36,7 +37,7 @@ subroutine RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
! SRG flow parameter !
!--------------------!
s = 500d0
s = flow
!--------------------!
! SRG-GW self-energy !

6
src/GW/RGW_phACFDT.f90
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@ -62,9 +62,9 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,
! Hello World
write(*,*) '-------------------------------------------------------------'
write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
write(*,*) '-------------------------------------------------------------'
write(*,*) '-----------------------------------------------------------'
write(*,*) ' Adiabatic connection version of BSE@GW correlation energy '
write(*,*) '-----------------------------------------------------------'
write(*,*)
! eXtended BSE

1
src/GW/RGW_phBSE.f90
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@ -190,5 +190,4 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple
end if
end subroutine

30
src/GW/UG0W0.f90
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@ -49,6 +49,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
logical :: dRPA
integer :: is
integer :: ispin
double precision :: flow
double precision :: EcRPA
double precision :: EcGM(nspin)
double precision :: EcBSE(nspin)
@ -88,6 +89,8 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -130,7 +133,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
!------------------------------------------------!
if(doSRG) then
call UGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM)
call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM)
else
call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM)
end if
@ -186,20 +189,9 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
if(dophBSE) then
call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, &
call UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eGW,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 0.5d0*EcBSE(2)
else
EcBSE(2) = 0.0d0
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0@UHF correlation energy (spin-conserved) = ',EcBSE(1),' au'
@ -213,18 +205,6 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
if(doACFDT) then
write(*,*) '------------------------------------------------------------'
write(*,*) 'Adiabatic connection version of BSE@UG0W0 correlation energy'
write(*,*) '------------------------------------------------------------'
write(*,*)
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,dophBSE,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcBSE)

5
src/GW/UGW_SRG_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine UGW_SRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
subroutine UGW_SRG_self_energy(flow,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Compute correlation part of the self-energy
@ -7,6 +7,7 @@ subroutine UGW_SRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Input variables
double precision,intent(in) :: flow
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
@ -34,7 +35,7 @@ subroutine UGW_SRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! SRG flow parameter
s = 500d0
s = flow
! Initialize

5
src/GW/UGW_SRG_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine UGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
subroutine UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Compute correlation part of the self-energy
@ -7,6 +7,7 @@ subroutine UGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Input variables
double precision,intent(in) :: flow
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
@ -34,7 +35,7 @@ subroutine UGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! SRG flow parameter
s = 500d0
s = flow
! Initialize

17
src/GW/UGW_phACFDT.f90
View File

@ -63,6 +63,23 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,s
allocate(Ec(nAC,nspin))
! Hello World
write(*,*) '-----------------------------------------------------------'
write(*,*) ' Adiabatic connection version of BSE@GW correlation energy '
write(*,*) '-----------------------------------------------------------'
write(*,*)
! eXtended BSE
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
! Antisymmetrized kernel version
if(exchange_kernel) then

17
src/GW/UGW_phBSE.f90
View File

@ -1,4 +1,4 @@
subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
subroutine UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cW,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies
@ -8,6 +8,7 @@ subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO
! Input variables
logical,intent(in) :: exchange_kernel
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
@ -161,4 +162,18 @@ subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO
end if
! Scale properly correlation energy if exchange is included in interaction kernel
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 0.5d0*EcBSE(2)
else
EcBSE(2) = 0.0d0
end if
end subroutine

67
src/GW/evGGW.f90
View File

@ -41,10 +41,10 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Local variables
logical :: linear_mixing
logical :: dRPA = .true.
integer :: nSCF
integer :: n_diis
double precision :: flow
double precision :: rcond
double precision :: Conv
double precision :: EcRPA
@ -81,6 +81,8 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -88,11 +90,6 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
end if
! Linear mixing
linear_mixing = .false.
alpha = 0.2d0
! Memory allocation
allocate(Aph(nS,nS),Bph(nS,nS),eGW(nBas),eOld(nBas),Z(nBas),SigC(nBas), &
@ -130,7 +127,7 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Compute correlation part of the self-energy
if(doSRG) then
call GGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
call GGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
else
call GGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
end if
@ -163,18 +160,10 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Linear mixing or DIIS extrapolation
if(linear_mixing) then
if(max_diis > 1) then
eGW(:) = alpha*eGW(:) + (1d0 - alpha)*eOld(:)
else
n_diis = min(n_diis+1,max_diis)
if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
else
n_diis = 0
end if
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
end if
@ -222,52 +211,8 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
! if(doACFDT) then
! write(*,*) '------------------------------------------------------'
! write(*,*) 'Adiabatic connection version of BSE correlation energy'
! write(*,*) '------------------------------------------------------'
! write(*,*)
! if(doXBS) then
! write(*,*) '*** scaled screening version (XBS) ***'
! write(*,*)
! end if
! call GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcBSE(1)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + EGHF + EcBSE(1) + EcBSE(2)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! end if
end if
! if(doppBSE) then
! call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy (singlet) =',EcBSE(1)
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy (triplet) =',3d0*EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy =',EcBSE(1) + 3d0*EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW total energy =',ENuc + EGHF + EcBSE(1) + 3d0*EcBSE(2)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! end if
! Testing zone
if(dotest) then

25
src/GW/evRGW.f90
View File

@ -44,11 +44,11 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Local variables
logical :: linear_mixing
logical :: dRPA = .true.
integer :: ispin
integer :: nSCF
integer :: n_diis
double precision :: flow
double precision :: rcond
double precision :: Conv
double precision :: EcRPA
@ -85,6 +85,8 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -92,11 +94,6 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
end if
! Linear mixing
linear_mixing = .false.
alpha = 0.2d0
! Memory allocation
allocate(Aph(nS,nS),Bph(nS,nS),eGW(nOrb),eOld(nOrb),Z(nOrb),SigC(nOrb), &
@ -135,7 +132,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Compute correlation part of the self-energy
if(doSRG) then
call RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
call RGW_SRG_self_energy_diag(flow,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
else
call RGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
end if
@ -166,20 +163,12 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
call print_evRGW(nOrb,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Linear mixing or DIIS extrapolation
! DIIS extrapolation
if(linear_mixing) then
eGW(:) = alpha*eGW(:) + (1d0 - alpha)*eOld(:)
else
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nOrb,nOrb,n_diis,error_diis,e_diis,eGW-eOld,eGW)
else
n_diis = 0
end if
call DIIS_extrapolation(rcond,nOrb,nOrb,n_diis,error_diis,e_diis,eGW-eOld,eGW)
end if

46
src/GW/evUGW.f90
View File

@ -49,11 +49,11 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
! Local variables
logical :: dRPA
logical :: linear_mixing
integer :: is
integer :: ispin
integer :: nSCF
integer :: n_diis
double precision :: flow
double precision :: rcond(nspin)
double precision :: Conv
double precision :: EcRPA(nspin)
@ -92,6 +92,8 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -104,11 +106,6 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
EcRPA(:) = 0d0
dRPA = .true.
! Linear mixing
linear_mixing = .false.
alpha = 0.2d0
! Memory allocation
nSa = nS(1)
@ -156,7 +153,7 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
!------------------------------------------------!
if(doSRG) then
call UGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
else
call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
end if
@ -200,11 +197,7 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
! Linear mixing or DIIS extrapolation
if(linear_mixing) then
eGW(:,:) = alpha*eGW(:,:) + (1d0 - alpha)*eOld(:,:)
else
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
do is=1,nspin
@ -212,10 +205,6 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
e_diis(:,1:n_diis,is),eGW(:,is)-eOld(:,is),eGW(:,is))
end do
! Reset DIIS if required
if(minval(rcond(:)) < 1d-15) n_diis = 0
end if
! Save quasiparticles energy for next cycle
@ -253,20 +242,9 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
if(BSE) then
call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
call UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eGW,eGW,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 0.5d0*EcBSE(2)
else
EcBSE(2) = 0.0d0
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@UHF correlation energy (spin-conserved) =',EcBSE(1),' au'
@ -280,18 +258,6 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
if(doACFDT) then
write(*,*) '--------------------------------------------------------------'
write(*,*) ' Adiabatic connection version of BSE@evUGW correlation energy '
write(*,*) '--------------------------------------------------------------'
write(*,*)
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcRPA)

49
src/GW/qsGGW.f90
View File

@ -60,6 +60,7 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
integer :: nBas2Sq
integer :: ixyz
integer :: n_diis
double precision :: flow
double precision :: ET,ETaa,ETbb
double precision :: EV,EVaa,EVbb
double precision :: EJ,EJaaaa,EJaabb,EJbbaa,EJbbbb
@ -132,6 +133,8 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -264,7 +267,7 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
call GGW_excitation_density(nBas2,nC,nO,nR,nS,ERI_MO,XpY,rho)
if(doSRG) then
call GGW_SRG_self_energy(nBas2,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
call GGW_SRG_self_energy(flow,nBas2,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
else
call GGW_self_energy(eta,nBas2,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
end if
@ -395,52 +398,8 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
! if(doACFDT) then
! write(*,*) '------------------------------------------------------'
! write(*,*) 'Adiabatic connection version of BSE correlation energy'
! write(*,*) '------------------------------------------------------'
! write(*,*)
! if(doXBS) then
! write(*,*) '*** scaled screening version (XBS) ***'
! write(*,*)
! end if
! call GW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! end if
end if
! if(doppBSE) then
!
! call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGW,EcBSE)
!
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW correlation energy (singlet) =',EcBSE(1)
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW correlation energy (triplet) =',3d0*EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW correlation energy =',EcBSE(1) + 3d0*EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW total energy =',ENuc + EGHF + EcBSE(1) + 3d0*EcBSE(2)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! end if
! Testing zone
if(dotest) then

6
src/GW/qsRGW.f90
View File

@ -76,6 +76,8 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
double precision,external :: trace_matrix
double precision :: dipole(ncart)
double precision :: flow
logical :: dRPA_W = .true.
logical :: print_W = .false.
double precision,allocatable :: err_diis(:,:)
@ -125,6 +127,8 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -207,7 +211,7 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho)
if(doSRG) then
call RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
call RGW_SRG_self_energy(flow,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
else
call RGW_self_energy(eta,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
end if

38
src/GW/qsUGW.f90
View File

@ -1,4 +1,4 @@
subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
@ -17,7 +17,7 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
logical,intent(in) :: BSE
logical,intent(in) :: dophBSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
@ -66,6 +66,7 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
integer :: is
integer :: n_diis
integer :: nSa,nSb,nSt
double precision :: flow
double precision :: dipole(ncart)
double precision :: ET(nspin)
@ -128,6 +129,8 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***'
@ -220,7 +223,7 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
!------------------------------------------------!
if(doSRG) then
call UGW_SRG_self_energy(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
call UGW_SRG_self_energy(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
else
call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
end if
@ -358,22 +361,11 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
! Perform BSE calculation
if(BSE) then
if(dophBSE) then
call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
call UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,c,eGW,eGW,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 0.5d0*EcBSE(2)
else
EcBSE(2) = 0.0d0
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@qsGW@UHF correlation energy (spin-conserved) = ',EcBSE(1),' au'
@ -387,19 +379,7 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
if(doACFDT) then
write(*,*) '--------------------------------------------------------------'
write(*,*) ' Adiabatic connection version of BSE@qsUGW correlation energy '
write(*,*) '--------------------------------------------------------------'
write(*,*)
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,dophBSE,spin_conserved,spin_flip, &
eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcRPA)
write(*,*)